[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenyl] pentanoate

C21H22O6 — CID 89420921

IUPAC[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenyl] pentanoate
SMILESCCCCC(=O)Oc1c(-c2cccc3c2COC3=O)ccc(OC)c1OC
InChIInChI=1S/C21H22O6/c1-4-5-9-18(22)27-19-14(10-11-17(24-2)20(19)25-3)13-7-6-8-15-16(13)12-26-21(15)23/h6-8,10-11H,4-5,9,12H2,1-3H3
InChIKeyLAQNICBYCIFBAI-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.14
Rot. Bonds7

About [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenyl] pentanoate

[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenyl] pentanoate (PubChem CID 89420921) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenyl] pentanoate.

Molecular Properties

Compound Name[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenyl] pentanoate
PubChem CID89420921
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenyl] pentanoate
SMILESCCCCC(=O)Oc1c(-c2cccc3c2COC3=O)ccc(OC)c1OC
InChIInChI=1S/C21H22O6/c1-4-5-9-18(22)27-19-14(10-11-17(24-2)20(19)25-3)13-7-6-8-15-16(13)12-26-21(15)23/h6-8,10-11H,4-5,9,12H2,1-3H3
InChIKeyLAQNICBYCIFBAI-UHFFFAOYSA-N
XLogP4.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] pentanoate
CID 54578700
butyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropanoate
CID 67467687
[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl] propanoate
CID 71287940
2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]ethyl 3-methylbutanoate
CID 71279884
5-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]pentanoic acid
CID 71279682
[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate
CID 67463783
pentan-3-yl 3-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2,2-dimethylpropanoate
CID 67465888
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
2-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]-2-methylpropanoic acid
CID 71279646
cyclopropylmethyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]acetate
CID 67463796
2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 71279279
2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate
CID 67467326

Frequently Asked Questions

What is the IUPAC name of [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenyl] pentanoate?
The IUPAC name of [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenyl] pentanoate (CID 89420921) is [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenyl] pentanoate.
What is the SMILES notation for [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenyl] pentanoate?
The canonical SMILES for [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenyl] pentanoate is CCCCC(=O)Oc1c(-c2cccc3c2COC3=O)ccc(OC)c1OC.
What is the InChIKey of [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenyl] pentanoate?
The InChIKey is LAQNICBYCIFBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-4-5-9-18(22)27-19-14(10-11-17(24-2)20(19)25-3)13-7-6-8-15-16(13)12-26-21(15)23/h6-8,10-11H,4-5,9,12H2,1-3H3.
What are the key properties of [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenyl] pentanoate?
[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenyl] pentanoate has a molecular weight of 370.40 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenyl] pentanoate is sourced from PubChem (CID 89420921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).